1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(1-methylpyrrolidin-2-yl)ethan-1-one

• ChemBase编号: 613290
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C(=O)(N1CCC(CC1)(c1ccccc1)O)CC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CC(=O)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C18H26N2O2/c1-19-11-5-8-16(19)14-17(21)20-12-9-18(22,10-13-20)15-6-3-2-4-7-15/h2-4,6-7,16,22H,5,8-14H2,1H3
• InChIKey: IXOIHONNRUHACQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(1-methylpyrrolidin-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(1-methylpyrrolidin-2-yl)ethanone
• 别名: 1-[(1-methylpyrrolidin-2-yl)acetyl]-4-phenylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.997478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3933384
• LogD (pH = 7.4): -1.0671166
• Log P: 0.977441
• 摩尔折射率: 87.8254 cm^3
• 极化性: 34.318558 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.63
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3